5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 42328
• Molecular Formular: C5H8ClN3O2S
• Molecular Mass: 209.65392
• Monoisotopic Mass: 209.00257519
• SMILES: c1(c(n(nc1C)C)Cl)S(=O)(=O)N
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N)Cl)C
• InChI: InChI=1S/C5H8ClN3O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3,(H2,7,10,11)
• InChIKey: NYDANSQFEDVGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide; 5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide; 5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide; 5-氯-1,3-二甲基-1H-吡唑-4-磺胺

Database IDs

• CAS Number: 88398-46-3
• MDL Number: MFCD00105874
• PubChem SID: 162047091
• PubChem CID: 1486209

CALCULATED PROPERTIES

• Acid pKa: 8.078891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54347014
• LogD (pH = 7.4): -0.61477935
• Log P: -0.54243785
• Molar Refractivity: 56.5167 cm^3
• Polarizability: 18.091312 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%